2g00

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[[Image:2g00.gif|left|200px]]<br /><applet load="2g00" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2g00.gif|left|200px]]
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caption="2g00, resolution 2.100&Aring;" />
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'''Factor Xa in complex with the inhibitor 3-(6-(2'-((dimethylamino)methyl)-4-biphenylyl)-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl)benzamide'''<br />
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{{Structure
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|PDB= 2g00 |SIZE=350|CAPTION= <scene name='initialview01'>2g00</scene>, resolution 2.100&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=4QC:3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-1-YL]BENZAMIDE'>4QC</scene>
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|ACTIVITY= [http://en.wikipedia.org/wiki/Coagulation_factor_Xa Coagulation factor Xa], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.6 3.4.21.6]
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|GENE=
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}}
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'''Factor Xa in complex with the inhibitor 3-(6-(2'-((dimethylamino)methyl)-4-biphenylyl)-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl)benzamide'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2G00 is a [http://en.wikipedia.org/wiki/Protein_complex Protein complex] structure of sequences from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=4QC:'>4QC</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [http://en.wikipedia.org/wiki/Coagulation_factor_Xa Coagulation factor Xa], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.6 3.4.21.6] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2G00 OCA].
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2G00 is a [[Protein complex]] structure of sequences from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2G00 OCA].
==Reference==
==Reference==
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Discovery of potent, efficacious, and orally bioavailable inhibitors of blood coagulation factor Xa with neutral P1 moieties., Pinto DJ, Galemmo RA Jr, Quan ML, Orwat MJ, Clark C, Li R, Wells B, Woerner F, Alexander RS, Rossi KA, Smallwood A, Wong PC, Luettgen JM, Rendina AR, Knabb RM, He K, Wexler RR, Lam PY, Bioorg Med Chem Lett. 2006 Nov 1;16(21):5584-9. Epub 2006 Sep 11. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16963264 16963264]
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Discovery of potent, efficacious, and orally bioavailable inhibitors of blood coagulation factor Xa with neutral P1 moieties., Pinto DJ, Galemmo RA Jr, Quan ML, Orwat MJ, Clark C, Li R, Wells B, Woerner F, Alexander RS, Rossi KA, Smallwood A, Wong PC, Luettgen JM, Rendina AR, Knabb RM, He K, Wexler RR, Lam PY, Bioorg Med Chem Lett. 2006 Nov 1;16(21):5584-9. Epub 2006 Sep 11. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16963264 16963264]
[[Category: Coagulation factor Xa]]
[[Category: Coagulation factor Xa]]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: serine protease]]
[[Category: serine protease]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 17:26:51 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:58:48 2008''

Revision as of 14:58, 20 March 2008

Image:2g00.gif


PDB ID 2g00

Drag the structure with the mouse to rotate
, resolution 2.100Å
Ligands:
Activity: Coagulation factor Xa, with EC number 3.4.21.6
Coordinates: save as pdb, mmCIF, xml



Factor Xa in complex with the inhibitor 3-(6-(2'-((dimethylamino)methyl)-4-biphenylyl)-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl)benzamide


Contents

Overview

The bicyclic dihydropyrazolopyridinone scaffold allowed for incorporation of multiple P1 moieties with subnanomolar binding affinities for blood coagulation factor Xa. The compound 3-[6-(2'-dimethylaminomethyl-biphenyl-4-yl)-7-oxo-3-trifluoro-methyl-4,5,6 ,7-tetrahydro-pyrazolo[3,4-c]pyridine-l-yl]-benzamide 6d shows good fXa potency, selectivity, in vivo efficacy and oral bioavailability. Compound 6d was selected for further pre-clinical evaluations.

Disease

Known disease associated with this structure: Factor X deficiency OMIM:[227600]

About this Structure

2G00 is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Discovery of potent, efficacious, and orally bioavailable inhibitors of blood coagulation factor Xa with neutral P1 moieties., Pinto DJ, Galemmo RA Jr, Quan ML, Orwat MJ, Clark C, Li R, Wells B, Woerner F, Alexander RS, Rossi KA, Smallwood A, Wong PC, Luettgen JM, Rendina AR, Knabb RM, He K, Wexler RR, Lam PY, Bioorg Med Chem Lett. 2006 Nov 1;16(21):5584-9. Epub 2006 Sep 11. PMID:16963264

Page seeded by OCA on Thu Mar 20 16:58:48 2008

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